Mrv1909 11221920222D          

 36 39  0  0  1  0            999 V2000
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    3.7499   -6.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -6.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -5.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -5.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -2.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -3.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -4.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -3.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -3.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    0.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    2.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772    1.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 10 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02878

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CC(=O)NCCCC(=O)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N7O3/c1-2-6-21(35)29-14-5-7-19(34)25-32-22(23-24(27)30-15-16-33(23)25)17-9-11-18(12-10-17)26(36)31-20-8-3-4-13-28-20/h3-4,8-13,15-16H,5,7,14H2,1H3,(H2,27,30)(H,29,35)(H,28,31,36)

> <INCHI_KEY>
XZAATUBTUPPERZ-UHFFFAOYSA-N

> <FORMULA>
C26H23N7O3

> <MOLECULAR_WEIGHT>
481.516

> <EXACT_MASS>
481.186237629

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
52.80862266529497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0583390543333335

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64675502819108

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.994743480777455

> <JCHEM_PKA_STRONGEST_BASIC>
3.0983228432911254

> <JCHEM_POLAR_SURFACE_AREA>
144.37

> <JCHEM_REFRACTIVITY>
138.427

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02878

> <NAME>
Acalabrutinib M27 Metabolite (ACP-5862)

$$$$